2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine

C47H27N5O — CID 164784947

About 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine

2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164784947) has the molecular formula C47H27N5O and a molecular weight of 677.77 g/mol. Its IUPAC name is 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164784947
• Molecular Formula: C47H27N5O
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.22
• IUPAC Name: 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)cc4c4oc5ccccc5c4c3c2)c1
• InChI: InChI=1S/C47H27N5O/c1-48-34-17-10-16-31(26-34)32-22-24-35-36-25-23-33(28-39(36)44-43(38(35)27-32)37-18-8-9-21-42(37)53-44)40-19-11-20-41(49-40)47-51-45(29-12-4-2-5-13-29)50-46(52-47)30-14-6-3-7-15-30/h2-28H
• InChIKey: XZJMMAHTLYAYBG-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 69.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine (CID 164784947) is 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)cc4c4oc5ccccc5c4c3c2)c1.

What is the InChIKey of 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is XZJMMAHTLYAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O/c1-48-34-17-10-16-31(26-34)32-22-24-35-36-25-23-33(28-39(36)44-43(38(35)27-32)37-18-8-9-21-42(37)53-44)40-19-11-20-41(49-40)47-51-45(29-12-4-2-5-13-29)50-46(52-47)30-14-6-3-7-15-30/h2-28H.

What are the key properties of 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine?

2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 677.77 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164784947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).